Please use this identifier to cite or link to this item: https://doi.org/10.1016/j.jcat.2012.10.008
Title: Effect of the CO coverage on the Fischer-Tropsch synthesis mechanism on cobalt catalysts
Authors: Zhuo, M.
Borgna, A.
Saeys, M. 
Keywords: CO insertion mechanism
Coverage effects
Density functional theory
Fischer-Tropsch synthesis
Reaction path analysis
Stability diagram for adsorbed CO
Issue Date: Jan-2013
Citation: Zhuo, M., Borgna, A., Saeys, M. (2013-01). Effect of the CO coverage on the Fischer-Tropsch synthesis mechanism on cobalt catalysts. Journal of Catalysis 297 : 217-226. ScholarBank@NUS Repository. https://doi.org/10.1016/j.jcat.2012.10.008
Abstract: Fischer-Tropsch (FT) synthesis, the conversion of CO and H2 to long-chain hydrocarbons, is performed at relatively low temperatures and high pressures. Density functional theory shows that the CO coverage on Co(0 0 0 1) increases gradually until a (√3 × √3)R30o-CO configuration (1/3 ML) is formed. This structure is stable over a relatively wide temperature and pressure range near FT conditions, until a phase transition to a (2√3 × 2√3)R30o-7CO structure occurs at high CO pressures. The 1/3 ML CO coverage reduces the H2 binding enthalpy from -121 to -74 kJ/mol and reduces the hydrogen coverage to
Source Title: Journal of Catalysis
URI: http://scholarbank.nus.edu.sg/handle/10635/88799
ISSN: 00219517
DOI: 10.1016/j.jcat.2012.10.008
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